2-{1-[(2-ethoxyphenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 617940
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C23H36N4O2/c1-4-11-27-19(3)21(15-24-27)16-25-12-13-26(22(18-25)10-14-28)17-20-8-6-7-9-23(20)29-5-2/h6-9,15,22,28H,4-5,10-14,16-18H2,1-3H3
• InChIKey: SSJDCUGXIXDIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31215537
• LogD (pH = 7.4): 2.0505757
• Log P: 2.6217484
• 摩尔折射率: 130.6288 cm^3
• 极化性: 45.970272 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.1
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6